Chemical Components in the PDB

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UR1 : Summary

Code

UR1

One-letter code

X

Molecule name

3-fluoro-5-methylbenzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluoro-5-methylbenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 3-fluoranyl-5-methyl-benzenesulfonamide

Formula

C7 H8 F N O2 S

Formal charge

0

Molecular weight

189.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(S(N)(=O)=O)cc(C)cc1F
SMILES CACTVS 3.385 Cc1cc(F)cc(c1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)S(=O)(=O)N)F
Canonical SMILES CACTVS 3.385 Cc1cc(F)cc(c1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)S(=O)(=O)N)F

IUPAC InChI

InChI=1S/C7H8FNO2S/c1-5-2-6(8)4-7(3-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)

IUPAC InChI key

RMTMZIARFLDIKQ-UHFFFAOYSA-N
UR1

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-27

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned